
 CHEMBL2058405

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.6552   -0.9062    0.2589 C   0  0  0  0  0
    3.8584   -0.4382   -0.9646 C   0  0  0  0  0
    4.4680   -1.0825   -2.2191 C   0  0  0  0  0
    2.3815   -0.8299   -0.8758 C   0  0  0  0  0
    4.0235    0.9849   -1.1767 O   0  0  0  0  0
    3.6781    1.8876   -0.2227 C   0  0  0  0  0
    3.0817    1.6073    0.8095 O   0  0  0  0  0
    4.1404    3.1679   -0.5282 N   0  0  0  0  0
    5.0846    3.3498   -1.6279 C   0  0  0  0  0
    5.2107    4.8039   -2.0638 C   0  0  0  0  0
    5.5146    5.7353   -0.8839 C   0  0  0  0  0
    4.3876    5.5622    0.1475 C   0  0  0  0  0
    4.2018    4.1107    0.5841 C   0  0  0  0  0
    6.9060    5.5118   -0.2487 C   0  0  0  0  0
    8.0613    5.8093   -1.2145 C   0  0  0  0  0
    9.4484    5.5717   -0.6084 C   0  0  0  0  0
    9.6467    6.3947    0.5739 N   0  0  0  0  0
   10.8957    6.5073    1.1808 C   0  0  0  0  0
   11.0083    7.3450    2.2989 C   0  0  0  0  0
   12.2213    7.4682    2.9836 C   0  0  0  0  0
   13.3469    6.7665    2.5601 C   0  0  0  0  0
   13.2365    5.8817    1.4942 C   0  0  0  0  0
   12.0143    5.7428    0.8233 C   0  0  0  0  0
   14.5733    6.8684    3.1615 O   0  0  0  0  0
   14.7330    8.1103    3.8564 C   0  0  0  0  0
   13.6496    8.3014    4.8977 C   0  0  0  0  0
   12.3191    8.3026    4.1979 C   0  0  0  0  0
   11.3457    8.9077    4.6347 O   0  0  0  0  0
    4.2132   -0.5504    1.1946 H   0  0  0  0  0
    5.6789   -0.5155    0.2273 H   0  0  0  0  0
    4.6999   -1.9989    0.3137 H   0  0  0  0  0
    5.5157   -0.7804   -2.3402 H   0  0  0  0  0
    3.9459   -0.7467   -3.1229 H   0  0  0  0  0
    4.4251   -2.1753   -2.1794 H   0  0  0  0  0
    1.9057   -0.4317    0.0252 H   0  0  0  0  0
    2.2610   -1.9187   -0.8583 H   0  0  0  0  0
    1.8209   -0.4320   -1.7291 H   0  0  0  0  0
    4.7658    2.7548   -2.4909 H   0  0  0  0  0
    6.0524    2.9494   -1.3034 H   0  0  0  0  0
    5.9652    4.8934   -2.8512 H   0  0  0  0  0
    4.2615    5.1167   -2.5195 H   0  0  0  0  0
    5.4783    6.7705   -1.2482 H   0  0  0  0  0
    4.5691    6.1927    1.0258 H   0  0  0  0  0
    3.4490    5.9152   -0.3001 H   0  0  0  0  0
    5.0291    3.7974    1.2323 H   0  0  0  0  0
    3.2856    4.0287    1.1811 H   0  0  0  0  0
    7.0074    4.4889    0.1303 H   0  0  0  0  0
    6.9902    6.1723    0.6234 H   0  0  0  0  0
    7.9860    6.8475   -1.5589 H   0  0  0  0  0
    7.9825    5.1701   -2.1005 H   0  0  0  0  0
   10.1957    5.8124   -1.3742 H   0  0  0  0  0
    9.5558    4.5123   -0.3458 H   0  0  0  0  0
    9.1400    7.2774    0.5669 H   0  0  0  0  0
   10.1377    7.8917    2.6558 H   0  0  0  0  0
   14.0980    5.2999    1.1772 H   0  0  0  0  0
   11.9667    5.0344    0.0012 H   0  0  0  0  0
   15.7142    8.0892    4.3420 H   0  0  0  0  0
   14.7495    8.9327    3.1283 H   0  0  0  0  0
   13.7878    9.2569    5.4123 H   0  0  0  0  0
   13.6491    7.4862    5.6288 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 27  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 26 60  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2058405

>  <PubChem CID>
62706691

>  <Formula>
C22H32N2O4

>  <Molecular Weight>
388.508000

>  <IUPAC Name>
tert-butyl 4-[3-[(4-oxo-2,3-dihydrochromen-6-yl)amino]propyl]piperidine-1-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)OCCC3=O

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)OCCC3=O

>  <InChI Std. ID>
InChI=1S/C22H32N2O4/c1-22(2,3)28-21(26)24-12-8-16(9-13-24)5-4-11-23-17-6-7-20-18(15-17)19(25)10-14-27-20/h6-7,15-16,23H,4-5,8-14H2,1-3H3

>  <InChI Key>
GDMONFHFRSPUDZ-UHFFFAOYSA-N

